CID 138395055

[n(e),s(s)]-n-(4-nitrophenyl)methyleneperfluorobutanesulfinamide

Structural Information

Molecular Formula
C11H5F9N2O3S
SMILES
C1=CC(=CC=C1/C=N/[S@@](=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C11H5F9N2O3S/c12-8(13,10(16,17)18)9(14,15)11(19,20)26(25)21-5-6-1-3-7(4-2-6)22(23)24/h1-5H/b21-5+/t26-/m0/s1
InChIKey
GYLVKWUPZMTHBJ-UZCWWPNHSA-N
Compound name
(NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-nitrophenyl)methylidene]butane-1-sulfinamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

415.9877 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.994976 170.7
[M+Na]+ 438.976918 177.9
[M-H]- 414.980424 164.3
[M+NH4]+ 434.021523 180.2
[M+K]+ 454.950858 169.7
[M+H-H2O]+ 398.984960 161.5
[M+HCOO]- 460.985901 176.9
[M+CH3COO]- 475.001551 216.9
[M+Na-2H]- 436.962366 176.3
[M]+ 415.98715142 158.8
[M]- 415.98824858 158.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.